Crystallography Open Database

Information card for entry 8105122

Preview

Coordinates	8105122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 F N4 O
Calculated formula	C19 H17 F N4 O
SMILES	c12ccc(cc1nc1c(n2)N2C(CN1)c1c(CC2)ccc(c1)F)OC
Title of publication	Crystal structure of 3-fluoro-9-methoxy-4b,5,14,15-tetrahydro-6H-isoquinolino [2′,1′:1,6]pyrazino[2,3-b]quinoxaline, C19H17FN4O
Authors of publication	Chen, Yu Hang; Dan, Yan Rong; Gan, Lin Ling; Yu, Yu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	401 - 402
a	7.0607 ± 0.0002 Å
b	18.4459 ± 0.0005 Å
c	23.8955 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3112.17 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274865 (current)	2022-05-04	cif/ Adding structures of 8105122 via cif-deposit CGI script.	8105122.cif